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ANALYTICONDISCOVERY-ZINC03839205

 MMsINC code: MMs00026438
Type: Neutral
Formula: C20H34N4O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCC1NC(=O)NC(C)C)C(=O)C=C(C)C)C(C)C)C
InChI:   InChI=1/C20H34N4O5/c1-11(2)10-15(25)24-9-8-14(22-20(28)21-13(5)6)17(24)18(26)23-16(12(3)4)19(27)29-7/h10,12-14,16-17H,8-9H2,1-7H3,(H,23,26)(H2,21,22,28)/t14-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=76.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -3.14446  SlogP: 0.9435  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141329  Sterimol/B1: 2.38846  Sterimol/B2: 6.27209  Sterimol/B3: 6.6751
  Sterimol/B4: 8.09296  Sterimol/L: 17.8744 
 
 Surface and Volume Properties
  Accessible surface: 741.077  Positive charged surface: 539.632  Negative charged surface: 201.446  Volume: 407.875
  Hydrophobic surface: 549.654  Hydrophilic surface: 191.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.